3-[(5-fluoro-2-methylbenzoyl)amino]thiolane-3-carboxylic acid

C13H14FNO3S — CID 55144213

IUPAC3-[(5-fluoro-2-methylbenzoyl)amino]thiolane-3-carboxylic acid
SMILESCc1ccc(F)cc1C(=O)NC1(C(=O)O)CCSC1
InChIInChI=1S/C13H14FNO3S/c1-8-2-3-9(14)6-10(8)11(16)15-13(12(17)18)4-5-19-7-13/h2-3,6H,4-5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyVURYMWIZJKHTDS-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.82
Rot. Bonds3

About 3-[(5-fluoro-2-methylbenzoyl)amino]thiolane-3-carboxylic acid

3-[(5-fluoro-2-methylbenzoyl)amino]thiolane-3-carboxylic acid (PubChem CID 55144213) has the molecular formula C13H14FNO3S and a molecular weight of 283.32 g/mol. Its IUPAC name is 3-[(5-fluoro-2-methylbenzoyl)amino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(5-fluoro-2-methylbenzoyl)amino]thiolane-3-carboxylic acid
PubChem CID55144213
Molecular FormulaC13H14FNO3S
Molecular Weight283.32 g/mol
Exact Mass283.07
IUPAC Name3-[(5-fluoro-2-methylbenzoyl)amino]thiolane-3-carboxylic acid
SMILESCc1ccc(F)cc1C(=O)NC1(C(=O)O)CCSC1
InChIInChI=1S/C13H14FNO3S/c1-8-2-3-9(14)6-10(8)11(16)15-13(12(17)18)4-5-19-7-13/h2-3,6H,4-5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyVURYMWIZJKHTDS-UHFFFAOYSA-N
XLogP1.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-methylbenzoyl)amino]thiolane-3-carboxylic acid?
The IUPAC name of 3-[(5-fluoro-2-methylbenzoyl)amino]thiolane-3-carboxylic acid (CID 55144213) is 3-[(5-fluoro-2-methylbenzoyl)amino]thiolane-3-carboxylic acid.
What is the SMILES notation for 3-[(5-fluoro-2-methylbenzoyl)amino]thiolane-3-carboxylic acid?
The canonical SMILES for 3-[(5-fluoro-2-methylbenzoyl)amino]thiolane-3-carboxylic acid is Cc1ccc(F)cc1C(=O)NC1(C(=O)O)CCSC1.
What is the InChIKey of 3-[(5-fluoro-2-methylbenzoyl)amino]thiolane-3-carboxylic acid?
The InChIKey is VURYMWIZJKHTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3S/c1-8-2-3-9(14)6-10(8)11(16)15-13(12(17)18)4-5-19-7-13/h2-3,6H,4-5,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(5-fluoro-2-methylbenzoyl)amino]thiolane-3-carboxylic acid?
3-[(5-fluoro-2-methylbenzoyl)amino]thiolane-3-carboxylic acid has a molecular weight of 283.32 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-methylbenzoyl)amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 55144213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).